Refined Density Functional Theory Recipe and Renormalization of Band-Edge Parameters for Electrons in Monolayer MoS <sub>2</sub> Informed by the Measured Spin–Orbit Splitting
) Hubbard interactions for fine-tuning the orbital composition of the relevant band-edge states, which enables us to achieve a close agreement with the experiment.
Authors
- Vladimir I. Fal’ko (ORCID: https://orcid.org/0000-0003-0828-0310)
- Suad Alshammari
- Michele Masseroni (ORCID: https://orcid.org/0000-0003-1663-8239)
- K. Ensslin (ORCID: https://orcid.org/0000-0001-7007-6949)
- I. V. Rozhansky (ORCID: https://orcid.org/0000-0001-9391-9304)
- James McHugh
- Ricardo Pisoni
- Thomas Ihn
- Xue Li (ORCID: https://orcid.org/0009-0009-9994-4717)
Institutions
- Northern Border University (SA)
- University of Manchester (GB)
- ETH Zurich (CH)
- Beijing Graphene Institute (CN)
Publication Details
- Journal
- Nano Letters
- Published
- 2026-04-27
- DOI
- https://doi.org/10.1021/acs.nanolett.6c00725
- Primary Topic
- 2D Materials and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- British Council
- University of Manchester
- European Commission
- Northern Border University
- Engineering and Physical Sciences Research Council